(3aS,6aS)-2-(5-cyanopyridin-2-yl)-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 523078
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1ncc(C#N)cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c20-7-13-5-6-16(21-8-13)22-9-15-10-23(12-19(15,11-22)18(25)26)17(24)14-3-1-2-4-14/h5-6,8,14-15H,1-4,9-12H2,(H,25,26)/t15-,19-/m0/s1
• InChIKey: XLSLHYHXGOGVQN-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(5-cyanopyridin-2-yl)-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(5-cyanopyridin-2-yl)-5-cyclopentanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(5-cyano-2-pyridinyl)-5-(cyclopentylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6567974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40684155
• LogD (pH = 7.4): -1.8680477
• Log P: 1.251637
• 摩尔折射率: 94.9068 cm^3
• 极化性: 35.930046 Å^3
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.38
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 3